PC-Compounds ::= {
  {
    id {
      id cid 54644184
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        13,
        16,
        48,
        18,
        23,
        33,
        10,
        18,
        45,
        8,
        17,
        19,
        18,
        21,
        50,
        9,
        20,
        12,
        13,
        34,
        14,
        15,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        46,
        47,
        20,
        49,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        51,
        30,
        52,
        31,
        53,
        29,
        54,
        29,
        55,
        56,
        32,
        57,
        32,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 13,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 14,
        bottom 15,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 16,
        bottom 10,
        below 38,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -9888, 10, -4 },
              { -8325, 10, -4 },
              { 40623, 10, -4 },
              { 54681, 10, -4 },
              { 22164, 10, -4 },
              { -4359, 10, -3 },
              { 43024, 10, -4 },
              { -49128, 10, -4 },
              { -54119, 10, -4 },
              { 12255, 10, -4 },
              { -14685, 10, -4 },
              { 8108, 10, -4 },
              { -27, 10, -4 },
              { -3227, 10, -4 },
              { -25694, 10, -4 },
              { 3457, 10, -4 },
              { -3698, 10, -3 },
              { 35898, 10, -4 },
              { -44877, 10, -4 },
              { -51599, 10, -4 },
              { 57024, 10, -4 },
              { -5543, 10, -3 },
              { 6258, 10, -3 },
              { 6529, 10, -3 },
              { -47739, 10, -4 },
              { -66859, 10, -4 },
              { 76405, 10, -4 },
              { 79115, 10, -4 },
              { 84671, 10, -4 },
              { -51477, 10, -4 },
              { -70597, 10, -4 },
              { -62906, 10, -4 },
              { 51852, 10, -4 },
              { 16793, 10, -4 },
              { -18711, 10, -4 },
              { 16658, 10, -4 },
              { 4852, 10, -4 },
              { -4633, 10, -4 },
              { -6736, 10, -4 },
              { 684, 10, -4 },
              { -29584, 10, -4 },
              { -21634, 10, -4 },
              { 10877, 10, -4 },
              { 7226, 10, -4 },
              { 18982, 10, -4 },
              { -33589, 10, -4 },
              { -45009, 10, -4 },
              { -5896, 10, -4 },
              { -41074, 10, -4 },
              { 37568, 10, -4 },
              { 61801, 10, -4 },
              { -38715, 10, -4 },
              { -73025, 10, -4 },
              { 80806, 10, -4 },
              { 85565, 10, -4 },
              { 95435, 10, -4 },
              { -45476, 10, -4 },
              { -795, 10, -2 },
              { -65815, 10, -4 },
              { 45132, 10, -4 },
              { 61063, 10, -4 },
              { 46915, 10, -4 }
            },
            y {
              { 21587, 10, -4 },
              { 3589, 10, -4 },
              { 19294, 10, -4 },
              { -29618, 10, -4 },
              { 5395, 10, -4 },
              { 18135, 10, -4 },
              { -4033, 10, -4 },
              { 18889, 10, -4 },
              { 6903, 10, -4 },
              { 1582, 10, -3 },
              { 25205, 10, -4 },
              { 2066, 10, -3 },
              { 11192, 10, -4 },
              { 30803, 10, -4 },
              { 35558, 10, -4 },
              { 7845, 10, -4 },
              { 30178, 10, -4 },
              { 7952, 10, -4 },
              { 568, 10, -3 },
              { -1302, 10, -4 },
              { -5748, 10, -4 },
              { -15033, 10, -4 },
              { -1851, 10, -3 },
              { 5486, 10, -4 },
              { -24006, 10, -4 },
              { -19477, 10, -4 },
              { -20039, 10, -4 },
              { 3957, 10, -4 },
              { -8806, 10, -4 },
              { -37424, 10, -4 },
              { -32894, 10, -4 },
              { -41867, 10, -4 },
              { -35371, 10, -4 },
              { 24364, 10, -4 },
              { 1626, 10, -3 },
              { 25122, 10, -4 },
              { 1213, 10, -3 },
              { 2353, 10, -4 },
              { 33441, 10, -4 },
              { 39944, 10, -4 },
              { 38685, 10, -4 },
              { 44487, 10, -4 },
              { -17, 10, -3 },
              { 16685, 10, -4 },
              { -4205, 10, -4 },
              { 27092, 10, -4 },
              { 37546, 10, -4 },
              { 1562, 10, -4 },
              { 3124, 10, -4 },
              { -12613, 10, -4 },
              { 1569, 10, -3 },
              { -20896, 10, -4 },
              { -12655, 10, -4 },
              { -2995, 10, -3 },
              { 12696, 10, -4 },
              { -9996, 10, -4 },
              { -44419, 10, -4 },
              { -36356, 10, -4 },
              { -52314, 10, -4 },
              { -43865, 10, -4 },
              { -38983, 10, -4 },
              { -28122, 10, -4 }
            },
            z {
              { -963, 10, -3 },
              { -30289, 10, -4 },
              { 679, 10, -4 },
              { 353, 10, -3 },
              { -11, 10, -3 },
              { -1082, 10, -4 },
              { 1732, 10, -4 },
              { 11128, 10, -4 },
              { 13941, 10, -4 },
              { -1209, 10, -4 },
              { 3345, 10, -4 },
              { 12711, 10, -4 },
              { -9215, 10, -4 },
              { 11766, 10, -4 },
              { 1504, 10, -4 },
              { -23692, 10, -4 },
              { -7285, 10, -4 },
              { 772, 10, -4 },
              { -6416, 10, -4 },
              { 3298, 10, -4 },
              { 2794, 10, -4 },
              { 2527, 10, -4 },
              { 3683, 10, -4 },
              { 297, 10, -3 },
              { -4883, 10, -4 },
              { 9173, 10, -4 },
              { 4745, 10, -4 },
              { 4033, 10, -4 },
              { 4921, 10, -4 },
              { -5646, 10, -4 },
              { 8412, 10, -4 },
              { 1001, 10, -4 },
              { -9208, 10, -4 },
              { -6412, 10, -4 },
              { 8259, 10, -4 },
              { 17931, 10, -4 },
              { 18811, 10, -4 },
              { -4592, 10, -4 },
              { 21805, 10, -4 },
              { 7119, 10, -4 },
              { 11266, 10, -4 },
              { -3411, 10, -4 },
              { -24309, 10, -4 },
              { -28944, 10, -4 },
              { 807, 10, -4 },
              { -17225, 10, -4 },
              { -8397, 10, -4 },
              { -39484, 10, -4 },
              { -16211, 10, -4 },
              { 1704, 10, -4 },
              { 2331, 10, -4 },
              { -10089, 10, -4 },
              { 14978, 10, -4 },
              { 5448, 10, -4 },
              { 4172, 10, -4 },
              { 575, 10, -3 },
              { -11393, 10, -4 },
              { 13581, 10, -4 },
              { 411, 10, -4 },
              { -7711, 10, -4 },
              { -13891, 10, -4 },
              { -15757, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341CDD800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 868121, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 5588, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10100884 174 18261672666337763538",
                  "10391435 84 18337377292856894560",
                  "11103572 155 18266456512665320446",
                  "11135609 201 9943538431793486765",
                  "11497681 19 18259986007084367260",
                  "117089 54 18337675329570792723",
                  "11761917 116 18338803437058897790",
                  "11801155 225 18263358084097677923",
                  "12522641 126 18115874182063415076",
                  "12522641 68 17029072616240697853",
                  "12643181 29 18409727344957529073",
                  "13383668 262 18268735920897706622",
                  "1361 4 18411137996563662162",
                  "13782708 43 18259980453665324992",
                  "13947947 140 18272660090729781891",
                  "14178184 131 18130220557905269127",
                  "14211702 104 18342462487291456598",
                  "14344974 204 18341614844962218215",
                  "15183329 4 17022617585484348746",
                  "15352257 5 18411136901315008866",
                  "15467298 65 18044365042084593674",
                  "16994733 274 10519984851205344540",
                  "18608769 82 18412259520056592138",
                  "19438510 23 11599734982302086173",
                  "19611394 137 18272932709288405376",
                  "208703 8 18335978792024952763",
                  "21792965 2 18194393391105306978",
                  "23569914 152 11821481111553554184",
                  "24983565 74 17971460815999430226",
                  "4144715 1 18055920896750150608",
                  "437795 163 18409168822935937970",
                  "44426695 248 16128086870691539031",
                  "5718773 13 18338234976904807851",
                  "68570916 9 18408328787278357412",
                  "999808 66 18202279169992402804"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63074, 10, -2 },
                  { 2472, 10, -2 },
                  { 519, 10, -2 },
                  { 139, 10, -2 },
                  { 2531, 10, -2 },
                  { 258, 10, -2 },
                  { 92, 10, -2 },
                  { 2575, 10, -2 },
                  { -68, 10, -1 },
                  { -743, 10, -2 },
                  { -27, 10, -2 },
                  { -75, 10, -2 },
                  { -41, 10, -2 },
                  { 56, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1340625, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3492, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              61,
              113,
              69,
              109,
              122,
              30,
              114,
              100,
              91,
              121,
              102,
              123,
              97,
              25,
              66,
              10,
              93,
              77,
              72,
              98,
              104,
              120,
              62,
              81,
              53,
              126,
              44,
              96,
              76,
              112,
              20,
              111,
              103,
              106,
              79,
              85,
              33,
              34,
              12,
              46,
              83,
              71,
              43,
              36,
              57,
              117,
              125,
              75,
              63,
              29,
              94,
              95,
              90,
              86,
              23,
              47,
              116,
              87,
              18,
              8,
              13,
              65,
              115,
              31,
              78,
              9,
              51,
              37,
              101,
              67,
              28,
              38,
              6,
              24,
              17,
              108,
              5,
              21,
              14,
              50,
              124,
              40,
              55,
              110,
              88,
              54,
              39,
              27,
              99,
              49,
              80,
              35,
              58,
              107,
              60,
              89,
              4,
              73,
              15,
              32,
              19,
              64,
              84,
              118,
              7,
              119,
              92,
              74,
              82,
              68,
              22,
              45,
              2,
              16,
              26,
              70,
              3,
              52,
              59,
              48,
              41,
              56,
              42,
              105,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.3",
          "11 0.28",
          "13 0.28",
          "16 0.28",
          "17 0.26",
          "18 0.69",
          "19 -0.3",
          "2 -0.68",
          "20 0.17",
          "21 0.12",
          "22 0.05",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "4 -0.36",
          "45 0.37",
          "48 0.4",
          "49 0.15",
          "5 -0.73",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.31",
          "7 -0.55",
          "8 -0.42",
          "9 -0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 112, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "5 6 8 9 19 20 rings",
          "6 1 10 11 12 13 14 rings",
          "6 21 23 24 27 28 29 rings",
          "6 22 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}